cyclopentyl 4-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 471074
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nccc1CCNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H24N4O3/c1-23-16(11-13-21-23)10-12-20-19(25)22-15-8-6-14(7-9-15)18(24)26-17-4-2-3-5-17/h6-9,11,13,17H,2-5,10,12H2,1H3,(H2,20,22,25)
• InChIKey: JSSBBFXOOASANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[2-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.790713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5914412
• LogD (pH = 7.4): 2.5915563
• Log P: 2.5915596
• 摩尔折射率: 111.1918 cm^3
• 极化性: 37.42349 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7